(3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one

C18H16ClNO — CID 112979123

IUPAC(3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one
SMILESCc1cc(C)c(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(C)c1
InChIInChI=1S/C18H16ClNO/c1-10-6-11(2)14(12(3)7-10)9-16-15-8-13(19)4-5-17(15)20-18(16)21/h4-9H,1-3H3,(H,20,21)/b16-9+
InChIKeyAFMOBHJGOWLJNP-CXUHLZMHSA-N
MW297.79 g/mol
LogP4.76
Rot. Bonds1

About (3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one

(3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one (PubChem CID 112979123) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is (3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one
PubChem CID112979123
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name(3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one
SMILESCc1cc(C)c(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(C)c1
InChIInChI=1S/C18H16ClNO/c1-10-6-11(2)14(12(3)7-10)9-16-15-8-13(19)4-5-17(15)20-18(16)21/h4-9H,1-3H3,(H,20,21)/b16-9+
InChIKeyAFMOBHJGOWLJNP-CXUHLZMHSA-N
XLogP4.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-5-chloro-3-[(2,6-dichlorophenyl)methylidene]-1H-indol-2-one
CID 2449460
5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one
CID 3943244
(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 5353977
5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
CID 5027354
(3E)-5-chloro-3-[(2,4-dichlorophenyl)methylidene]-1H-indol-2-one
CID 6243320
3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4605716
3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
CID 123202625
(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 59997443
(3Z)-5-chloro-3-[(2-iodophenyl)methylidene]-1H-indol-2-one
CID 2688434
5-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 3431448
5-chloro-3-[(2,3-dichlorophenyl)methylidene]-1H-indol-2-one
CID 5133305
ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 67281073

Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one (CID 112979123) is (3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one is Cc1cc(C)c(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(C)c1.
What is the InChIKey of (3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is AFMOBHJGOWLJNP-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H16ClNO/c1-10-6-11(2)14(12(3)7-10)9-16-15-8-13(19)4-5-17(15)20-18(16)21/h4-9H,1-3H3,(H,20,21)/b16-9+.
What are the key properties of (3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 297.79 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 112979123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).